4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C28H29N7O3 — CID 71222978

About 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 71222978) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 71222978
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: COCCC(=O)N1C2CCC1C(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)C2
• InChI: InChI=1S/C28H29N7O3/c1-38-15-11-23(36)35-19-9-10-21(35)20(16-19)27-33-24(25-26(29)31-13-14-34(25)27)17-5-7-18(8-6-17)28(37)32-22-4-2-3-12-30-22/h2-8,12-14,19-21H,9-11,15-16H2,1H3,(H2,29,31)(H,30,32,37)
• InChIKey: ANIKHMYOMXIDCP-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 71222978) is 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is COCCC(=O)N1C2CCC1C(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)C2.

What is the InChIKey of 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is ANIKHMYOMXIDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-38-15-11-23(36)35-19-9-10-21(35)20(16-19)27-33-24(25-26(29)31-13-14-34(25)27)17-5-7-18(8-6-17)28(37)32-22-4-2-3-12-30-22/h2-8,12-14,19-21H,9-11,15-16H2,1H3,(H2,29,31)(H,30,32,37).

What are the key properties of 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 511.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71222978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).